(2R,3S,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3-ethylquinolin-7-yl)oxymethyl]-4-iodooxolan-3-ol

C22H22IN5O3 — CID 126638605

About (2R,3S,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3-ethylquinolin-7-yl)oxymethyl]-4-iodooxolan-3-ol

(2R,3S,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3-ethylquinolin-7-yl)oxymethyl]-4-iodooxolan-3-ol (PubChem CID 126638605) has the molecular formula C22H22IN5O3 and a molecular weight of 531.35 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3-ethylquinolin-7-yl)oxymethyl]-4-iodooxolan-3-ol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3-ethylquinolin-7-yl)oxymethyl]-4-iodooxolan-3-ol
• PubChem CID: 126638605
• Molecular Formula: C22H22IN5O3
• Molecular Weight: 531.35 g/mol
• Exact Mass: 531.08
• IUPAC Name: (2R,3S,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3-ethylquinolin-7-yl)oxymethyl]-4-iodooxolan-3-ol
• SMILES: CCc1cnc2cc(OC[C@H]3O[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3I)ccc2c1
• InChI: InChI=1S/C22H22IN5O3/c1-2-12-7-13-3-4-14(8-16(13)25-9-12)30-10-17-18(23)19(29)22(31-17)28-6-5-15-20(24)26-11-27-21(15)28/h3-9,11,17-19,22,29H,2,10H2,1H3,(H2,24,26,27)/t17-,18-,19-,22-/m1/s1
• InChIKey: KZRWJGICJICGQH-JPAWQOSXSA-N
• XLogP: 3.27
• TPSA: 108.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.35
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3-ethylquinolin-7-yl)oxymethyl]-4-iodooxolan-3-ol?

The IUPAC name of (2R,3S,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3-ethylquinolin-7-yl)oxymethyl]-4-iodooxolan-3-ol (CID 126638605) is (2R,3S,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3-ethylquinolin-7-yl)oxymethyl]-4-iodooxolan-3-ol.

What is the SMILES notation for (2R,3S,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3-ethylquinolin-7-yl)oxymethyl]-4-iodooxolan-3-ol?

The canonical SMILES for (2R,3S,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3-ethylquinolin-7-yl)oxymethyl]-4-iodooxolan-3-ol is CCc1cnc2cc(OC[C@H]3O[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3I)ccc2c1.

What is the InChIKey of (2R,3S,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3-ethylquinolin-7-yl)oxymethyl]-4-iodooxolan-3-ol?

The InChIKey is KZRWJGICJICGQH-JPAWQOSXSA-N. The full InChI is InChI=1S/C22H22IN5O3/c1-2-12-7-13-3-4-14(8-16(13)25-9-12)30-10-17-18(23)19(29)22(31-17)28-6-5-15-20(24)26-11-27-21(15)28/h3-9,11,17-19,22,29H,2,10H2,1H3,(H2,24,26,27)/t17-,18-,19-,22-/m1/s1.

What are the key properties of (2R,3S,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3-ethylquinolin-7-yl)oxymethyl]-4-iodooxolan-3-ol?

(2R,3S,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3-ethylquinolin-7-yl)oxymethyl]-4-iodooxolan-3-ol has a molecular weight of 531.35 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3-ethylquinolin-7-yl)oxymethyl]-4-iodooxolan-3-ol is sourced from PubChem (CID 126638605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).